Theoretical Investigation of H₂ Oxidation on the Sr₂Fe_1.5Mo_0.5O6 (001) Perovskite Surface under Anodic Solid Oxide Fuel Cell Conditions, Suwit Suthirakun, Salai Cheettu Ammal, Ana B. Muñoz-García, Guoliang Xiao, Fanglin Chen, Hans-Conrad zur Loye, Emily A. Carter, Andreas Heyden
Faculty Publications

Investigation of the High-Temperature Redox Chemistry of Sr₂Fe_1.5Mo_0.5O_6−δ via in situ Neutron Diffraction, Daniel E. Bugaris, Jason P. Hodges, Ashfia Huq, W. Michael Chance, Andreas Heyden, Fanglin Chen, Hans-Conrad zur Loye
Faculty Publications

Water–Gas Shift Catalysis at Corner Atoms of Pt Clusters in Contact with a TiO₂ (110) Support Surface, Salai Cheettu Ammal, Andreas Heyden
Faculty Publications

Theoretical Investigation of H₂ Oxidation on the Sr₂Fe_1.5Mo_0.5O₆ (001) Perovskite Surface under Anodic Solid Oxide Fuel Cell Conditions, S. Suthirakun, Salai Cheettu Ammal, A. B. Muñoz-García, G. Xiao, Fanglin Chen, Hans-Conrad zur Loye, E. A. Carter, Andreas Heyden
Faculty Publications

On the Importance of Metal–Oxide Interface Sites for the Water–Gas Shift Reaction over Pt/CeO2 Catalysts, S. Aranifard, Salai Cheettu Ammal, Andreas Heyden
Faculty Publications

On the Importance of the Associative Carboxyl Mechanism for the Water-Gas Shift Reaction at Pt/CeO₂ Interface Sites, S. Aranifard, Salai Cheettu Ammal, Andreas Heyden
Faculty Publications

Rational Design of Mixed Ionic and Electronic Conducting Perovskite Oxides for Solid Oxide Fuel Cell Anode Materials: A Case Study for Doped SrTiO3, S. Suthirakun, G. Xiao, Salai Cheettu Ammal, Fanglin Chen, Hans-Conrad zur Loye, Andreas Heyden
Faculty Publications

Solvent Effects on the Hydrodeoxygenation of Propanoic Acid over Pd (111) Model Surfaces, Sina Behtash, Jianmin Lu, Muhammad Faheem, Andreas Heyden
Faculty Publications

Rational Design of Mixed Ionic and Electronic Conducting Perovskite Oxides for Solid Oxide Fuel Cell Anode Materials: A Case Study for Doped SrTiO₃, Suwit Suthirakun, Guoliang Xiao, Salai Cheettu Ammal, Fanglin Chen, Hans-Conrad zur Loye, Andreas Heyden
Faculty Publications

Origin of the Unique Activity of Pt/TiO2 Catalysts for the Water–Gas Shift Reaction, Salai Cheettu Ammal, Andreas Heyden
Faculty Publications

Obtaining Mixed Ionic/Electronic Conductivity in Perovskite Oxides in a Reducing Environment: A Computational Prediction for Doped SrTiO₃, Suwit Suthirakun, Salai Cheettu Ammal, Guoliang Xiao, Fanglin Chen, Kevin Huang, Hans Conrad zur Loye, Andreas Heyden
Faculty Publications

Nucleation, Growth, and Adsorbate-Induced Changes in Composition for Co–Au Bimetallic Clusters on TiO₂, R. P. Galhenage, Salai Cheettu Ammal, H. Yan, A. S. Duke, S. A. Tenney, Andreas Heyden, Donna A. Chen
Faculty Publications

Combined DFT and Microkinetic Modeling Study of Hydrogen Oxidation at the Ni/YSZ Anode of Solid Oxide Fuel Cells, Salai Cheettu Ammal, Andreas Heyden
Faculty Publications

Obtaining Mixed Ionic/Electronic Conductivity in Perovskite Oxides in a Reducing Environment: A Computational Prediction for Doped SrTiO3, S. Suthirakun, Salai Cheettu Ammal, G. Xiao, Fanglin Chen, Kevin Huang, Hans-Conrad zur Loye, Andreas Heyden
Faculty Publications

Nature of Pt_n/CeO₂ (111) Surface under Water–Gas Shift Reaction Conditions: A Constrained ab Initio Thermodynamics Study, S. Aranifard, Salai Cheettu Ammal, Andreas Heyden
Faculty Publications

Density Functional Theory Study on the Electronic Structure of n- and p-Type Doped SrTiO₃ at Anodic Solid Oxide Fuel Cell Conditions, Suwit Suthirakun, Salai Cheettu Ammal, Guoliang Xiao, Fanglin Chen, Andreas Heyden, Hans-Conrad zur Loye
Faculty Publications

Density functional theory study on the electronic structure of n- and p-type doped SrTiO₃ at anodic solid oxide fuel cell conditions, S. Suthirakun, Salai Cheettu Ammal, G. Xiao, Fanglin Chen, Hans-Conrad zur Loye, Andreas Heyden
Faculty Publications

Nature of Pt_n/TiO₂ (110) Interface under Water-Gas Shift Reaction Conditions: A Constrained ab Initio Thermodynamics Study, Salai Cheettu Ammal, Andreas Heyden
Faculty Publications

Modeling the noble metal/TiO₂ (110) interface with hybrid DFT functionals: A periodic electrostatic embedded cluster model study, Salai Cheettu Ammal, Andreas Heyden
Faculty Publications

Adsorbate-Induced Changes in the Surface Composition of Bimetallic Clusters: Pt−Au on TiO₂ (110), S. A. Tenney, J. S. Ratliff, C. C. Roberts, W. He, Salai Cheettu Ammal, Andreas Heyden, Donna A. Chen
Faculty Publications

Advances in Methods and Algorithms in a Modern Quantum Chemistry Program Package, Yihan Shao, Laszlo Fusti Molnar, Yousung Jung, Jörg Kussmann, Christian Ochsenfeld, Shawn T. Brown, Andrew T B Gilbert, Lyudmila V. Slipchenko, Sergey V. Levchenko, Darragh P. O’Neill, Robert A. DiStasio Jr, Rohini C. Lochan, Tao Wang, Gregory J O Beran, Nicholas A. Besley, John M. Herbert, Ching Yeh Lin, Troy Van Voorhis, Siu Hung Chien, Alex Sodt, Ryan P. Steele, Vitaly A. Rassolov, Paul E. Maslen, Prakashan P. Korambath, Ross D. Adamson, Brian Austin, Jon Baker, Edward F C Byrd, Holger Dachsel, Robert J. Doerksen, Andreas Dreuw, Barry D. Dunietz, Anthony D. Dutoi, Thomas R. Furlani, Steven R. Gwaltney, Andreas Heyden, So Hirata, Chao-Ping Hsu, Gary Kedziora, Rustam Z. Khalliulin, Phil Klunzinger, Aaron M. Lee, Michael S. Lee, WanZhen Liang, Itay Lotan, Nikhil Nair, Baron Peters, Emil I. Proynov, Piotr A. Pieniazek, Young Min Rhee, Jim Ritchie, Edina Rosta, C David Sherrill, Andrew C. Simmonett, Joseph E Subotnik, H. Lee Woodcock III, Weimin Zhang, Alexis T. Bell, Arup K. Chakraborty, Daniel M. Chipman, Frerich J. Keil, Arieh Warshel, Warren J. Hehre, Henry F. Schaefer III, Jing Kong, Anna I. Krylov, Peter M W Gill, Martin Head-Gordon
Faculty Publications

Efficient Methods for Finding Transition States in Chemical Reactions: Comparison of Modified Dimer Method and Partitioned Rational Function Optimization Method, Andreas Heyden, A. T. Bell, F. J. Keil
Faculty Publications

A Growing String Method for Determining Transition States: Comparison to the Nudged Elastic Band and String Methods, Peters Baron, Andreas Heyden, Alexis T. Bell, Arup Chakraborty
Faculty Publications